(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid

C16H18ClNO3 — CID 82269408

IUPAC(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
SMILESCOc1cccc2c(/C=C/C(=O)O)c(Cl)n(CC(C)C)c12
InChIInChI=1S/C16H18ClNO3/c1-10(2)9-18-15-11(5-4-6-13(15)21-3)12(16(18)17)7-8-14(19)20/h4-8,10H,9H2,1-3H3,(H,19,20)/b8-7+
InChIKeyGBZIRGIJNJEPSR-BQYQJAHWSA-N
MW307.78 g/mol
LogP4.06
Rot. Bonds5

About (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid

(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid (PubChem CID 82269408) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
PubChem CID82269408
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
SMILESCOc1cccc2c(/C=C/C(=O)O)c(Cl)n(CC(C)C)c12
InChIInChI=1S/C16H18ClNO3/c1-10(2)9-18-15-11(5-4-6-13(15)21-3)12(16(18)17)7-8-14(19)20/h4-8,10H,9H2,1-3H3,(H,19,20)/b8-7+
InChIKeyGBZIRGIJNJEPSR-BQYQJAHWSA-N
XLogP4.06
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269277
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
(E)-3-(2-chloro-7-methoxy-1-methylindol-3-yl)-2-methylprop-2-enoic acid
CID 82269385
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
(E)-3-(7-methoxy-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84638120
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
1-[2-chloro-7-methoxy-1-(2-methoxyethyl)indol-3-yl]ethanone
CID 82269421
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-[2-chloro-6-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid (CID 82269408) is (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid is COc1cccc2c(/C=C/C(=O)O)c(Cl)n(CC(C)C)c12.
What is the InChIKey of (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
The InChIKey is GBZIRGIJNJEPSR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10(2)9-18-15-11(5-4-6-13(15)21-3)12(16(18)17)7-8-14(19)20/h4-8,10H,9H2,1-3H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid has a molecular weight of 307.78 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82269408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).